Si96: A New Silicon Allotrope with Interesting Physical Properties

Fan, Qingyang; Chai, Changchun; Wei, Qun; Zhou, Peikun; Zhang, Junqin; Yang, Yintang

doi:10.3390/ma9040284

Cited by 30 publications

(18 citation statements)

References 40 publications

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“…However, the DFT method typically underestimates the electronic band structure [36]. The true band gap is usually larger than the simulation result.…”

Section: Resultsmentioning

confidence: 99%

“…The results of HSE06 are relatively accurate. The hybrid functional HSE06 was used in the following form [36,43,44]:

E_{x c}^{HSE} = μ E_{x}^{HF, SR} false(ω false) + false(1 - μ false) E_{x}^{PW 91, SR} false(ω false) + E_{x}^{PW 91, LR} false(ω false) + E_{c}^{PW 91}

where the HF mixing parameter μ is 0.25 and the screening parameter ω is 0.207 Å −1 [44,45]. The electronic band structure of P 2/ m -Si was calculated using the GGA-PBE and HSE06 functionals, and the electronic band structures of P 2/ m -Si are shown in Figure 5a.…”

Section: Resultsmentioning

confidence: 99%

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A Novel Silicon Allotrope in the Monoclinic Phase

et al. 2017

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This paper describes a new silicon allotrope in the P2/m space group found by first-principles calculations using the Cambridge Serial Total Energy Package (CASTEP) plane-wave code. The examined P2/m-Si belongs to the monoclinic crystal system. P2/m-Si is an indirect band-gap semiconductor with a band gap of 1.51 eV, as determined using the HSE06 hybrid functional. The elastic constants, phonon spectra and enthalpy indicate that P2/m-Si is mechanically, dynamically, and thermodynamically stable. P2/m-Si is a low-density (2.19 g/cm3) silicon allotrope. The value of B/G is less than 1.75, which indicates that the new allotrope is brittle. It is shown that the difference in the elastic anisotropy along different orientations is greater than that in other phases. Finally, to understand the thermodynamic properties of P2/m-Si, the thermal expansion coefficient α, the Debye temperature ΘD, and the heat capacities CP and CV are also investigated in detail.

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“…However, the DFT method typically underestimates the electronic band structure [36]. The true band gap is usually larger than the simulation result.…”

Section: Resultsmentioning

confidence: 99%

“…The results of HSE06 are relatively accurate. The hybrid functional HSE06 was used in the following form [36,43,44]:

E_{x c}^{HSE} = μ E_{x}^{HF, SR} false(ω false) + false(1 - μ false) E_{x}^{PW 91, SR} false(ω false) + E_{x}^{PW 91, LR} false(ω false) + E_{c}^{PW 91}

Section: Resultsmentioning

confidence: 99%

A Novel Silicon Allotrope in the Monoclinic Phase

et al. 2017

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“…The larger the values of B and G , the better the capability of resistance to volume and shape change. The Young’s modulus E and Poisson’s ratio v are obtained by the following expressions [ 39 , 40 , 41 ]: E = 9 BG /(3 B + G ) and v = (3 B − 2 G )/[2(3 B + G )]. The results of o C12-AlAs, h P6-AlAs, and diamond-AlAs at zero pressure are consistent with the values in references [ 27 , 36 ], which show that the results are reliable.…”

Section: Resultsmentioning

confidence: 99%

Structural, Mechanical, Anisotropic, and Thermal Properties of AlAs in oC12 and hP6 Phases under Pressure

et al. 2018

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The structural, mechanical, anisotropic, and thermal properties of oC12-AlAs and hP6-AlAs under pressure have been investigated by employing first-principles calculations based on density functional theory. The elastic constants, bulk modulus, shear modulus, Young’s modulus, B/G ratio, and Poisson’s ratio for oC12-AlAs and hP6-AlAs have been systematically investigated. The results show that oC12-AlAs and hP6-AlAs are mechanically stable within the considered pressure. Through the study of lattice constants (a, b, and c) with pressure, we find that the incompressibility of oC12-AlAs and hP6-AlAs is the largest along the c-axis. At 0 GPa, the bulk modulus B of oC12-AlAs, hP6-AlAs, and diamond-AlAs are 76 GPa, 75 GPa, and 74 Gpa, respectively, indicating that oC12-AlAs and hP6-AlAs have a better capability of resistance to volume than diamond-AlAs. The pressure of transition from brittleness to ductility for oC12-AlAs and hP6-AlAs are 1.21 GPa and 2.11 GPa, respectively. The anisotropy of Young’s modulus shows that oC12-AlAs and hP6-AlAs have greater isotropy than diamond-AlAs. To obtain the thermodynamic properties of oC12-AlAs and hP6-AlAs, the sound velocities, Debye temperature, and minimum thermal conductivity at considered pressure were investigated systematically. At ambient pressure, oC12-AlAs (463 K) and hP6-AlAs (471 K) have a higher Debye temperature than diamond-AlAs (433 K). At T = 300 K, hP6-AlAs (0.822 W/cm·K−1) has the best thermal conductivity of the three phases, and oC12-AlAs (0.809 W/cm·K−1) is much close to diamond-AlAs (0.813 W/cm·K−1).

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“…Lately, a growing number of studies have been conducted in the field of novel semiconductor materials, such as III-V nitride compound [1][2][3][4][5][6][7][8][9], other III-V compound materials [13][14][15][16][17][18][19][20], carbon-based [14][15][16][17][18][19][20][21], and silicon-based [22][23][24][25][26][27][28]. The structural properties, electronic properties, mechanical attributes, and stableness of the BN polymorph in the Pnma structure were investigated, utilizing first-principles calculations by the Cambridge Serial Total Energy Package (CASTEP) plane-wave code, which was studied by Ma et al [1].…”

Section: Introductionmentioning

confidence: 99%

Physical Properties of XN (X = B, Al, Ga, In) in the Pm−3n phase: First-Principles Calculations

et al. 2020

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Three direct semiconductor materials and one indirect semiconductor material, Pm−3n XN (X = B, Al, Ga, In), are investigated in our work, employing density functional theory (DFT), where the structural properties, stability, elastic properties, elastic anisotropy properties and electronic properties are included. The shear modulus G and bulk modulus B of Pm−3n BN are 290 GPa and 244 GPa, respectively, which are slightly less than the values of B and G for c-BN and Pnma BN, while they are larger than those of C64 in the I41/amd phase. The shear modulus of Pm−3n BN is the greatest, and the shear modulus of C64 in the I41/amd phase is the smallest. The Debye temperatures of BN, AlN, GaN and InN are 1571, 793, 515 and 242 K, respectively, using the elastic modulus formula. AlN has the largest anisotropy in the Young’s modulus, shear modulus, and Poisson‘s ratio; BN has the smallest elastic anisotropy in G; and InN has the smallest elastic anisotropy in the Poisson’s ratio. Pm−3n BN, AlN, GaN and InN have the smallest elastic anisotropy along the (111) direction, and the elastic anisotropy of the E in the (100) (010) (001) planes and in the (011) (101) (110) planes is the same. The shear modulus and Poisson’s ratio of BN, AlN, GaN and InN in the Pm−3n phase in the (001), (010), (100), (111), (101), (110), and (011) planes are the same. In addition, AlN, GaN and InN all have direct band-gaps and can be used as a semiconductor within the HSE06 hybrid functional.

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Si96: A New Silicon Allotrope with Interesting Physical Properties

Cited by 30 publications

References 40 publications

A Novel Silicon Allotrope in the Monoclinic Phase

A Novel Silicon Allotrope in the Monoclinic Phase

Structural, Mechanical, Anisotropic, and Thermal Properties of AlAs in oC12 and hP6 Phases under Pressure

Physical Properties of XN (X = B, Al, Ga, In) in the Pm−3n phase: First-Principles Calculations

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